methyl 4-methyl-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole-3-carboxylate

C18H17N3O4 — CID 22303138

IUPACmethyl 4-methyl-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole-3-carboxylate
SMILESCOC(=O)C1C(C)C(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17N3O4/c1-12-16(13-6-4-3-5-7-13)19-20(17(12)18(22)25-2)14-8-10-15(11-9-14)21(23)24/h3-12,17H,1-2H3
InChIKeyJRGPEUVBQSAALC-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.00
Rot. Bonds4

About methyl 4-methyl-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole-3-carboxylate

methyl 4-methyl-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole-3-carboxylate (PubChem CID 22303138) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is methyl 4-methyl-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole-3-carboxylate
PubChem CID22303138
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Namemethyl 4-methyl-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole-3-carboxylate
SMILESCOC(=O)C1C(C)C(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17N3O4/c1-12-16(13-6-4-3-5-7-13)19-20(17(12)18(22)25-2)14-8-10-15(11-9-14)21(23)24/h3-12,17H,1-2H3
InChIKeyJRGPEUVBQSAALC-UHFFFAOYSA-N
XLogP3.00
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl (3R,4R)-2,5-diphenyl-3,4-dihydropyrazole-3,4-dicarboxylate
CID 7071906
5-(4-methoxyphenyl)-3,4-dimethyl-2-(4-nitrophenyl)-3,4-dihydropyrazole
CID 134940970
dimethyl (3R,4R)-2-(2,4-dibromophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazole-3,4-dicarboxylate
CID 98044907
methyl 1-(4-nitrophenyl)aziridine-2-carboxylate
CID 11368029
dimethyl (3S,4R)-2-methyl-5-phenyl-3,4-dihydropyrazole-3,4-dicarboxylate
CID 102308433
(3aR,6aR)-3-(4-nitrophenyl)-1,5-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 98459329
(3aS,6aS)-5-(2-methoxyphenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 98154380
methyl 2-methyl-5-(4-nitrophenyl)-6-propan-2-yl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate
CID 14472722
trimethyl (2S,5R)-5-(4-nitrophenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
CID 135003397
1-(4-nitrophenyl)-5-[(2S)-3-phenyl-2H-azirin-2-yl]tetrazole
CID 154719238
2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole-3-carbonitrile
CID 3129449
(4-nitrophenyl) 1-(4-methoxy-3-phenylphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate
CID 163282343

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole-3-carboxylate?
The IUPAC name of methyl 4-methyl-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole-3-carboxylate (CID 22303138) is methyl 4-methyl-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-methyl-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole-3-carboxylate?
The canonical SMILES for methyl 4-methyl-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole-3-carboxylate is COC(=O)C1C(C)C(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 4-methyl-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole-3-carboxylate?
The InChIKey is JRGPEUVBQSAALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-12-16(13-6-4-3-5-7-13)19-20(17(12)18(22)25-2)14-8-10-15(11-9-14)21(23)24/h3-12,17H,1-2H3.
What are the key properties of methyl 4-methyl-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole-3-carboxylate?
methyl 4-methyl-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole-3-carboxylate has a molecular weight of 339.35 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole-3-carboxylate is sourced from PubChem (CID 22303138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).